Input 21-magnon.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
0.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
-1.000000000000000e+00 |
FAIL |
| Total energy |
-1.309038831800000e+02 |
-1.239098609200000e+02 |
8.250000000000000e-08 |
-6.994022260000008e+00 |
FAIL |
| Ion-ion energy |
-7.831680646000000e+01 |
-7.831680646000000e+01 |
3.920000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.077951184000000e+01 |
-1.743911910000000e+01 |
8.720000000000000e-07 |
-3.340392740000002e+00 |
FAIL |
| Hartree energy |
3.224805824000000e+01 |
2.857300972000000e+01 |
1.430000000000000e-07 |
3.675048520000001e+00 |
FAIL |
| Exchange energy |
-1.591734403000000e+01 |
-1.562985608000000e+01 |
7.810000000000000e-08 |
-2.874879499999992e-01 |
FAIL |
| Correlation energy |
-1.322220530000000e+00 |
-1.341657960000000e+00 |
6.710000000000000e-08 |
1.943742999999998e-02 |
FAIL |
| Kinetic energy |
4.068941305000000e+01 |
5.146093104000001e+01 |
2.570000000000000e-07 |
-1.077151799000001e+01 |
FAIL |
| External energy |
-1.113856699300000e+02 |
-1.086554811900000e+02 |
9.900000000000000e-08 |
-2.730188740000003e+00 |
FAIL |
| Total xc torque x |
-8.792999999999999e-18 |
1.760000000000000e-30 |
2.890000000000000e-29 |
-8.793000000001759e-18 |
FAIL |
| Total xc torque y |
-8.792999999999999e-18 |
1.760000000000000e-30 |
2.890000000000000e-29 |
-8.793000000001759e-18 |
FAIL |
| Total xc torque z |
-8.792999999999999e-18 |
1.760000000000000e-30 |
2.890000000000000e-29 |
-8.793000000001759e-18 |
FAIL |
| k-point 2 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 2 (y) |
5.000000000000000e-01 |
5.000000000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 2 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-5.294376000000000e+00 |
-3.262886000000000e+00 |
1.630000000000000e-05 |
-2.031490000000000e+00 |
FAIL |
| Eigenvalue 2 |
-4.423911000000000e+00 |
-3.255390000000000e+00 |
1.630000000000000e-04 |
-1.168521000000000e+00 |
FAIL |
| Eigenvalue 3 |
-3.994229000000000e+00 |
-1.932548000000000e+00 |
9.660000000000001e-06 |
-2.061681000000000e+00 |
FAIL |
| Eigenvalue 4 |
-1.438645000000000e+00 |
-1.924243000000000e+00 |
9.619999999999999e-06 |
4.855980000000000e-01 |
FAIL |
| Eigenval in k-space |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenval in k-space |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenval in k-space |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenval in k-space |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |